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	hartrees
Energy at 0K	-827.608856
Energy at 298.15K	-827.609828
HF Energy	-827.608856
Nuclear repulsion energy	719.360535

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	1464	1407	0.00
2	A_1g	537	516	0.00
3	A_2g	754	725	0.00
4	A_2u	208	200	8.13
5	B_1u	1277	1228	0.00
6	B_1u	575	553	0.00
7	B_2g	767	737	0.00
8	B_2g	175	169	0.00
9	B_2u	1346	1294	0.00
10	B_2u	267	256	0.00
11	E_1g	377	363	0.00
11	E_1g	377	363	0.00
12	E_1u	1511	1452	235.37
12	E_1u	1511	1452	235.36
13	E_1u	952	915	180.81
13	E_1u	952	915	180.79
14	E_1u	301	289	2.70
14	E_1u	301	289	2.70
15	E_2g	1667	1602	0.00
15	E_2g	1667	1602	0.00
16	E_2g	1114	1071	0.00
16	E_2g	1114	1071	0.00
17	E_2g	437	420	0.00
17	E_2g	437	420	0.00
18	E_2g	259	249	0.00
18	E_2g	259	249	0.00
19	E_2u	651	626	0.00
19	E_2u	651	626	0.00
20	E_2u	128	123	0.00
20	E_2u	128	123	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.401
C2	1.213	0.701
C3	1.213	-0.701
C4	0.000	-1.401
C5	-1.213	-0.701
C6	-1.213	0.701
F7	0.000	2.778
F8	2.406	1.389
F9	2.406	-1.389
F10	0.000	-2.778
F11	-2.406	-1.389
F12	-2.406	1.389

	C1	C2	C3	C4	C5	C6	F7	F8	F9	F10	F11	F12
C1		1.4010	2.4267	2.8021	2.4267	1.4010	1.3772	2.4060	3.6842	4.1792	3.6842	2.4060
C2	1.4010		1.4010	2.4267	2.8021	2.4267	2.4060	1.3772	2.4060	3.6842	4.1792	3.6842
C3	2.4267	1.4010		1.4010	2.4267	2.8021	3.6842	2.4060	1.3772	2.4060	3.6842	4.1792
C4	2.8021	2.4267	1.4010		1.4010	2.4267	4.1792	3.6842	2.4060	1.3772	2.4060	3.6842
C5	2.4267	2.8021	2.4267	1.4010		1.4010	3.6842	4.1792	3.6842	2.4060	1.3772	2.4060
C6	1.4010	2.4267	2.8021	2.4267	1.4010		2.4060	3.6842	4.1792	3.6842	2.4060	1.3772
F7	1.3772	2.4060	3.6842	4.1792	3.6842	2.4060		2.7782	4.8120	5.5564	4.8120	2.7782
F8	2.4060	1.3772	2.4060	3.6842	4.1792	3.6842	2.7782		2.7782	4.8120	5.5564	4.8120
F9	3.6842	2.4060	1.3772	2.4060	3.6842	4.1792	4.8120	2.7782		2.7782	4.8120	5.5564
F10	4.1792	3.6842	2.4060	1.3772	2.4060	3.6842	5.5564	4.8120	2.7782		2.7782	4.8120
F11	3.6842	4.1792	3.6842	2.4060	1.3772	2.4060	4.8120	5.5564	4.8120	2.7782		2.7782
F12	2.4060	3.6842	4.1792	3.6842	2.4060	1.3772	2.7782	4.8120	5.5564	4.8120	2.7782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.000	C1	C2	F8	120.000
C1	C6	C5	120.000	C1	C6	F12	120.000
C2	C1	C6	120.000	C2	C1	F7	120.000
C2	C3	C4	120.000	C2	C3	F9	120.000
C3	C2	F8	120.000	C3	C4	C5	120.000
C3	C4	F10	120.000	C4	C3	F9	120.000
C4	C5	C6	120.000	C4	C5	F11	120.000
C5	C4	F10	120.000	C5	C6	F12	120.000
C6	C1	F7	120.000	C6	C5	F11	120.000

All results from a given calculation for C₆F₆ (hexafluorobenzene)

using model chemistry: B3LYP/LANL2DZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.171
2	C	0.171
3	C	0.171
4	C	0.171
5	C	0.171
6	C	0.171
7	F	-0.171
8	F	-0.171
9	F	-0.171
10	F	-0.171
11	F	-0.171
12	F	-0.171

<r²>	530.909
(<r²>)^1/2	23.041

All results from a given calculation for C6F6 (hexafluorobenzene)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₆F₆ (hexafluorobenzene)